(2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide

C52H60ClN5O9 — CID 158288521

About (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide

(2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide (PubChem CID 158288521) has the molecular formula C52H60ClN5O9 and a molecular weight of 934.53 g/mol. Its IUPAC name is (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide
• PubChem CID: 158288521
• Molecular Formula: C52H60ClN5O9
• Molecular Weight: 934.53 g/mol
• Exact Mass: 933.41
• IUPAC Name: (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide
• SMILES: C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)C[C@@H](C)C(=O)N2CC[C@H](C)[C@H]2C(N)=O)NC1=O
• InChI: InChI=1S/C52H60ClN5O9/c1-29-20-22-58(47(29)49(55)64)51(66)31(3)24-45(62)41-26-32-8-18-42(59)39(25-32)40-27-36(15-19-43(40)60)48(46(63)23-30(2)50(65)56-41)57(4)52(67)37(7-5-6-21-54)28-44(61)35-11-9-33(10-12-35)34-13-16-38(53)17-14-34/h8-19,25,27,29-31,37,41,47-48,59-60H,5-7,20-24,26,28,54H2,1-4H3,(H2,55,64)(H,56,65)/t29-,30+,31+,37+,41-,47-,48-/m0/s1
• InChIKey: XTVCJLHQELFUJQ-LNSGXHDMSA-N
• XLogP: 6.56
• TPSA: 230.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	934.53
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide (CID 158288521) is (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide is C[C@@H]1CC(=O)[C@@H](N(C)C(=O)[C@H](CCCCN)CC(=O)c2ccc(-c3ccc(Cl)cc3)cc2)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)C[C@@H](C)C(=O)N2CC[C@H](C)[C@H]2C(N)=O)NC1=O.

What is the InChIKey of (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide?

The InChIKey is XTVCJLHQELFUJQ-LNSGXHDMSA-N. The full InChI is InChI=1S/C52H60ClN5O9/c1-29-20-22-58(47(29)49(55)64)51(66)31(3)24-45(62)41-26-32-8-18-42(59)39(25-32)40-27-36(15-19-43(40)60)48(46(63)23-30(2)50(65)56-41)57(4)52(67)37(7-5-6-21-54)28-44(61)35-11-9-33(10-12-35)34-13-16-38(53)17-14-34/h8-19,25,27,29-31,37,41,47-48,59-60H,5-7,20-24,26,28,54H2,1-4H3,(H2,55,64)(H,56,65)/t29-,30+,31+,37+,41-,47-,48-/m0/s1.

What are the key properties of (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide?

(2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide has a molecular weight of 934.53 g/mol, XLogP of 6.56, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-1-[(2R)-4-[(8S,11R,14S)-14-[[(2R)-6-amino-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]hexanoyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-8-yl]-2-methyl-4-oxobutanoyl]-3-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 158288521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).